[molpro-user] CCSD density matrix/natural orbitals

Terry Frankcombe tjf at rsc.anu.edu.au
Thu Mar 11 00:41:49 GMT 2010

Am I to take it from the deafening silence that no-one has any clue what
I'm on about?

On Thu, 2010-03-04 at 02:00 +1100, Terry Frankcombe wrote:
> Hi folks
> I'd like to calculate approximate natural orbitals for an open shell CCSD
> wave function (triplet and open shell singlet states).  These would then
> be used as starting orbitals for an MCSCF calculation.
> The manual says no.  (Or at least says "only works for closed-shell MP2
> and QCISD.)
> However, I note that the MATROP facility can calculate natural orbitals
> from a density matrix.  The manual also seems to suggest that I can't get
> the density matrix, but there are some rather cryptic comments about
> EXPEC,DM directives.  (All this is from the closed-shell CCSD section of
> the manual anyway... the open-shell CCSD section of the manual is rather
> bereft of details.)
> Are there any back-door ways to convince molpro to give me open shell CCSD
> natural orbitals/density matrices?  If so, can anyone point to some
> fully-worked example code?
> Regards
> Terry
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